methyl (2E,4E)-11-oxododeca-2,4-dienoate

C13H20O3 — CID 23064808

IUPACmethyl (2E,4E)-11-oxododeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CCCCCC(C)=O
InChIInChI=1S/C13H20O3/c1-12(14)10-8-6-4-3-5-7-9-11-13(15)16-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+
InChIKeyDPMZJIRKLLSLPV-JEGFTUTRSA-N
MW224.30 g/mol
LogP2.81
Rot. Bonds8

About methyl (2E,4E)-11-oxododeca-2,4-dienoate

methyl (2E,4E)-11-oxododeca-2,4-dienoate (PubChem CID 23064808) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2E,4E)-11-oxododeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-11-oxododeca-2,4-dienoate
PubChem CID23064808
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2E,4E)-11-oxododeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CCCCCC(C)=O
InChIInChI=1S/C13H20O3/c1-12(14)10-8-6-4-3-5-7-9-11-13(15)16-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+
InChIKeyDPMZJIRKLLSLPV-JEGFTUTRSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-11-oxododeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-11-oxododeca-2,4-dienoate (CID 23064808) is methyl (2E,4E)-11-oxododeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-11-oxododeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-11-oxododeca-2,4-dienoate is COC(=O)/C=C/C=C/CCCCCC(C)=O.
What is the InChIKey of methyl (2E,4E)-11-oxododeca-2,4-dienoate?
The InChIKey is DPMZJIRKLLSLPV-JEGFTUTRSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(14)10-8-6-4-3-5-7-9-11-13(15)16-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+.
What are the key properties of methyl (2E,4E)-11-oxododeca-2,4-dienoate?
methyl (2E,4E)-11-oxododeca-2,4-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-11-oxododeca-2,4-dienoate is sourced from PubChem (CID 23064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).